data_RW1 # _chem_comp.id RW1 _chem_comp.name 4-phenylpyrimidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6-phenylpyrimidine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-30 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RW1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3B9S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal RW1 C2 C2 C 0 1 Y N N -31.523 19.658 -15.138 -2.721 1.151 0.002 C2 RW1 1 RW1 N3 N3 N 0 1 Y N N -31.242 20.124 -13.934 -3.420 0.034 0.001 N3 RW1 2 RW1 C4 C4 C 0 1 Y N N -30.441 19.461 -13.120 -2.820 -1.147 -0.001 C4 RW1 3 RW1 C5 C5 C 0 1 Y N N -29.874 18.264 -13.533 -1.438 -1.202 -0.002 C5 RW1 4 RW1 N1 N1 N 0 1 Y N N -31.015 18.520 -15.577 -1.404 1.148 0.001 N1 RW1 5 RW1 C6 C6 C 0 1 Y N N -30.190 17.803 -14.803 -0.727 0.001 -0.001 C6 RW1 6 RW1 C7 C7 C 0 1 Y N N -29.682 16.582 -15.230 0.756 0.000 -0.002 C7 RW1 7 RW1 C8 C8 C 0 1 Y N N -30.378 15.835 -16.172 1.456 1.206 -0.000 C8 RW1 8 RW1 C12 C12 C 0 1 Y N N -28.467 16.131 -14.730 1.455 -1.206 0.003 C12 RW1 9 RW1 C11 C11 C 0 1 Y N N -27.940 14.925 -15.176 2.835 -1.200 0.002 C11 RW1 10 RW1 C10 C10 C 0 1 Y N N -28.637 14.177 -16.119 3.524 -0.001 -0.002 C10 RW1 11 RW1 C9 C9 C 0 1 Y N N -29.854 14.626 -16.616 2.836 1.199 -0.001 C9 RW1 12 RW1 H2 H2 H 0 1 N N N -32.185 20.221 -15.779 -3.243 2.096 -0.001 H2 RW1 13 RW1 H4 H4 H 0 1 N N N -30.228 19.850 -12.135 -3.404 -2.056 -0.002 H4 RW1 14 RW1 H5 H5 H 0 1 N N N -29.209 17.710 -12.888 -0.922 -2.151 -0.004 H5 RW1 15 RW1 H8 H8 H 0 1 N N N -31.322 16.192 -16.558 0.919 2.143 0.001 H8 RW1 16 RW1 H12 H12 H 0 1 N N N -27.933 16.716 -13.996 0.918 -2.142 0.007 H12 RW1 17 RW1 H11 H11 H 0 1 N N N -26.995 14.571 -14.793 3.378 -2.134 0.005 H11 RW1 18 RW1 H10 H10 H 0 1 N N N -28.229 13.240 -16.468 4.604 -0.001 -0.002 H10 RW1 19 RW1 H9 H9 H 0 1 N N N -30.392 14.038 -17.345 3.379 2.132 -0.000 H9 RW1 20 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal RW1 C2 N3 DOUB Y N 1 RW1 C2 N1 SING Y N 2 RW1 N3 C4 SING Y N 3 RW1 C4 C5 DOUB Y N 4 RW1 C5 C6 SING Y N 5 RW1 N1 C6 DOUB Y N 6 RW1 C6 C7 SING Y N 7 RW1 C7 C8 DOUB Y N 8 RW1 C7 C12 SING Y N 9 RW1 C8 C9 SING Y N 10 RW1 C12 C11 DOUB Y N 11 RW1 C11 C10 SING Y N 12 RW1 C10 C9 DOUB Y N 13 RW1 C2 H2 SING N N 14 RW1 C4 H4 SING N N 15 RW1 C5 H5 SING N N 16 RW1 C8 H8 SING N N 17 RW1 C12 H12 SING N N 18 RW1 C11 H11 SING N N 19 RW1 C10 H10 SING N N 20 RW1 C9 H9 SING N N 21 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor RW1 SMILES ACDLabs 10.04 "n1ccc(nc1)c2ccccc2" RW1 SMILES_CANONICAL CACTVS 3.341 "c1ccc(cc1)c2ccncn2" RW1 SMILES CACTVS 3.341 "c1ccc(cc1)c2ccncn2" RW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccncn2" RW1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccncn2" RW1 InChI InChI 1.03 "InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H" RW1 InChIKey InChI 1.03 MKLQPIYLZMLAER-UHFFFAOYSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier RW1 "SYSTEMATIC NAME" ACDLabs 10.04 4-phenylpyrimidine RW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-phenylpyrimidine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RW1 "Create component" 2007-11-30 RCSB RW1 "Modify aromatic_flag" 2011-06-04 RCSB RW1 "Modify descriptor" 2011-06-04 RCSB RW1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RW1 _pdbx_chem_comp_synonyms.name 6-phenylpyrimidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##